Chemical Components in the PDB

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SO0 : Summary

Code

SO0

One-letter code

X

Molecule name

(1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S},3~{a}~{S},6~{a}~{R})-2-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide

Formula

C23 H29 Cl2 N3 O5

Formal charge

0

Molecular weight

498.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)cc1Cl
SMILES CACTVS 3.385 OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)COc4ccc(Cl)cc4Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)OCC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)CO
Canonical SMILES CACTVS 3.385 OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)COc4ccc(Cl)cc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)OCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO

IUPAC InChI

InChI=1S/C23H29Cl2N3O5/c24-15-4-5-19(18(25)9-15)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-16(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-14,16-17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,16-,17-,21-/m0/s1

IUPAC InChI key

WFNOKGZUZOGKBO-ZEAPZOAHSA-N
SO0

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-28

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned